2-cyclopropyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 799671
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: o1c(nc(c1)C#N)C1CC1
• Canonical SMILES: N#Cc1coc(n1)C1CC1
• InChI: InChI=1S/C7H6N2O/c8-3-6-4-10-7(9-6)5-1-2-5/h4-5H,1-2H2
• InChIKey: XDXIFUDKVUHENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-cyclopropyl-1,3-oxazole-4-carbonitrile
• Synonyms: 2-cyclopropyloxazole-4-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0599446
• LogD (pH = 7.4): 1.0599446
• Log P: 1.0599446
• Molar Refractivity: 33.9569 cm^3
• Polarizability: 12.906224 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%